1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine

• ChemBase ID: 817249
• Molecular Formular: C22H23ClN4O2
• Molecular Mass: 410.89662
• Monoisotopic Mass: 410.15095368
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O2/c1-29-19-9-5-7-17(13-19)21-10-2-3-11-27(21)22(28)20-15-26(25-24-20)14-16-6-4-8-18(23)12-16/h4-9,12-13,15,21H,2-3,10-11,14H2,1H3
• InChIKey: XSUBLVLWAQPYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 1-{1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(3-methoxyphenyl)piperidine
• Synonyms: 1-{[1-(3-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(3-methoxyphenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5095253
• LogD (pH = 7.4): 4.509526
• Log P: 4.509526
• Molar Refractivity: 124.1236 cm^3
• Polarizability: 42.92063 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.16
• LOG S: -5.49
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4